core::scoring::nmr::pcs Namespace Reference

Classes
class	PCSData
class	PCSMultiSet
class	PCSSingle
class	PCSSingleSet
class	PCSTensor

Typedefs
typedef utility::pointer::shared_ptr < PCSData >	PCSDataOP
typedef utility::pointer::shared_ptr < PCSData const >	PCSDataCOP
typedef utility::pointer::weak_ptr < PCSData >	PCSDataAP
typedef utility::pointer::weak_ptr < PCSData const >	PCSDataCAP
typedef utility::pointer::shared_ptr < PCSMultiSet >	PCSMultiSetOP
typedef utility::pointer::shared_ptr < PCSMultiSet const >	PCSMultiSetCOP
typedef utility::pointer::weak_ptr < PCSMultiSet >	PCSMultiSetAP
typedef utility::pointer::weak_ptr < PCSMultiSet const >	PCSMultiSetCAP
typedef utility::pointer::shared_ptr < PCSSingle >	PCSSingleOP
typedef utility::pointer::shared_ptr < PCSSingle const >	PCSSingleCOP
typedef utility::pointer::weak_ptr < PCSSingle >	PCSSingleAP
typedef utility::pointer::weak_ptr < PCSSingle const >	PCSSingleCAP
typedef utility::pointer::shared_ptr < PCSSingleSet >	PCSSingleSetOP
typedef utility::pointer::shared_ptr < PCSSingleSet const >	PCSSingleSetCOP
typedef utility::pointer::weak_ptr < PCSSingleSet >	PCSSingleSetAP
typedef utility::pointer::weak_ptr < PCSSingleSet const >	PCSSingleSetCAP
typedef utility::pointer::shared_ptr < PCSTensor >	PCSTensorOP
typedef utility::pointer::shared_ptr < PCSTensor const >	PCSTensorCOP
typedef utility::pointer::weak_ptr < PCSTensor >	PCSTensorAP
typedef utility::pointer::weak_ptr < PCSTensor const >	PCSTensorCAP

Functions
static basic::Tracer	TR ("core.scoring.nmr.pcs.PCSData")
static basic::Tracer	TR ("core.scoring.nmr.pcs.PCSMultiSet")
static basic::Tracer	TR ("core.scoring.nmr.pcs.PCSSingle")
bool	operator== (PCSSingle const &lhs, PCSSingle const &rhs)
bool	operator!= (PCSSingle const &lhs, PCSSingle const &rhs)
static basic::Tracer	TR ("core.scoring.nmr.pcs.PCSSingleSet")
void	pcs_erf (Real const *par, int m_dat, void const *data, Real *fvec, int *)
	pcs error function used in the lmmin function More...
static basic::Tracer	TR ("core.scoring.nmr.pcs.PCSTensor")

Typedef Documentation

typedef utility::pointer::weak_ptr< PCSData > core::scoring::nmr::pcs::PCSDataAP

typedef utility::pointer::weak_ptr< PCSData const > core::scoring::nmr::pcs::PCSDataCAP

typedef utility::pointer::shared_ptr< PCSData const > core::scoring::nmr::pcs::PCSDataCOP

typedef utility::pointer::shared_ptr< PCSData > core::scoring::nmr::pcs::PCSDataOP

typedef utility::pointer::weak_ptr< PCSMultiSet > core::scoring::nmr::pcs::PCSMultiSetAP

typedef utility::pointer::weak_ptr< PCSMultiSet const > core::scoring::nmr::pcs::PCSMultiSetCAP

typedef utility::pointer::shared_ptr< PCSMultiSet const > core::scoring::nmr::pcs::PCSMultiSetCOP

typedef utility::pointer::shared_ptr< PCSMultiSet > core::scoring::nmr::pcs::PCSMultiSetOP

typedef utility::pointer::weak_ptr< PCSSingle > core::scoring::nmr::pcs::PCSSingleAP

typedef utility::pointer::weak_ptr< PCSSingle const > core::scoring::nmr::pcs::PCSSingleCAP

typedef utility::pointer::shared_ptr< PCSSingle const > core::scoring::nmr::pcs::PCSSingleCOP

typedef utility::pointer::shared_ptr< PCSSingle > core::scoring::nmr::pcs::PCSSingleOP

typedef utility::pointer::weak_ptr< PCSSingleSet > core::scoring::nmr::pcs::PCSSingleSetAP

typedef utility::pointer::weak_ptr< PCSSingleSet const > core::scoring::nmr::pcs::PCSSingleSetCAP

typedef utility::pointer::shared_ptr< PCSSingleSet const > core::scoring::nmr::pcs::PCSSingleSetCOP

typedef utility::pointer::shared_ptr< PCSSingleSet > core::scoring::nmr::pcs::PCSSingleSetOP

typedef utility::pointer::weak_ptr< PCSTensor > core::scoring::nmr::pcs::PCSTensorAP

typedef utility::pointer::weak_ptr< PCSTensor const > core::scoring::nmr::pcs::PCSTensorCAP

typedef utility::pointer::shared_ptr< PCSTensor const > core::scoring::nmr::pcs::PCSTensorCOP

typedef utility::pointer::shared_ptr< PCSTensor > core::scoring::nmr::pcs::PCSTensorOP

Function Documentation

bool core::scoring::nmr::pcs::operator!=	(	PCSSingle const &	lhs,
		PCSSingle const &	rhs
	)

bool core::scoring::nmr::pcs::operator==	(	PCSSingle const &	lhs,
		PCSSingle const &	rhs
	)

References core::scoring::nmr::pcs::PCSSingle::protein_spins_.

void core::scoring::nmr::pcs::pcs_erf	(	Real const *	par,
		int	m_dat,
		void const *	data,
		Real *	fvec,
		int *
	)

pcs error function used in the lmmin function

• par is an array of fit parameters [alpha, beta, gamma, xM, yM, zM, (Xax, Xrh)]
• data is a pointer to the the PCSSingleSet object i.e. to all data needed for PCS calculation and NLS fitting
• fvc is an array holding the residuals of the fit calculation

References core::scoring::nmr::pcs::PCSSingleSet::computation_type_, core::scoring::nmr::pcs::PCSSingleSet::fpcs(), core::scoring::nmr::pcs::PCSSingleSet::fpcs_Xax(), core::scoring::nmr::pcs::PCSSingleSet::fpcs_Xax_Xrh(), core::scoring::nmr::pcs::PCSSingleSet::fpcs_Xrh(), core::scoring::nmr::pcs::PCSSingleSet::metal_coord_bounds_, core::scoring::nmr::pcs::PCSSingleSet::NLS, core::scoring::nmr::pcs::PCSSingleSet::NLSAX, core::scoring::nmr::pcs::PCSSingleSet::NLSAXRH, core::scoring::nmr::pcs::PCSSingleSet::NLSRH, core::scoring::nmr::pcs::PCSSingleSet::pcs_single_weights_, core::scoring::nmr::pcs::PCSSingleSet::pcs_values_, core::scoring::nmr::rotation_matrix_from_euler_angles(), core::scoring::nmr::pcs::PCSSingleSet::scaling_factor_, core::scoring::nmr::pcs::PCSSingleSet::spin_coordinates_, and core::scoring::nmr::pcs::PCSSingleSet::tensor_.

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSTensor"  )

static

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSSingle"  )

static

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSMultiSet"  )

static

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSData"  )

static

Referenced by core::scoring::nmr::pcs::PCSMultiSet::compute_score(), core::scoring::nmr::pcs::PCSSingleSet::init_from_pcs_filedata(), core::scoring::nmr::pcs::PCSSingle::PCSSingle(), core::scoring::nmr::pcs::PCSTensor::reorder_tensor(), core::scoring::nmr::pcs::PCSSingleSet::solve_tensor_and_compute_score_by_nls(), and core::scoring::nmr::pcs::PCSSingleSet::solve_tensor_and_compute_score_by_svd().

static basic::Tracer core::scoring::nmr::pcs::TR ( "core.scoring.nmr.pcs.PCSSingleSet"  )

static